caa a22 4500 463184076 CHVBK 20180406164847.0 cr unu---uuuuu 170326e20070601xx s 000 0 eng 10.1007/s10870-007-9188-7 doi (NATIONALLICENCE)springer-10.1007/s10870-007-9188-7 Crystal structure of a butyllithium 1,2-dipiperidinoethane dimer complex [Elektronische Daten] [Michael Nichols, Rachel Sobinsky, Allen Hunter, Matthias Zeller] The crystal structure of butyllithium solvated by 1,2-dipiperidinoethane, BuLi·DPE-6, which has been used as an initiator for a number of important commercial anionic polymerization reactions, is reported. The complex crystallizes from pentane as a centrosymmetric dimer in the monoclinic space group P21/n with a = 9.8619(12), b = 17.963(2), c = 10.3655(12)Å, β = 114.090(2)° and Z = 2. The dimer is located on a crystallographic inversion center. The crystal under investigation was found to be non-merohedrally twinned. In contrast to the two other dimeric BuLi complexes previously structurally characterized in the solid state, BuLi·DPE-6 has a planar central Li2C2 core. Semi-empirical (PM3) calculations were used to determine the lowest energy conformations of the dimer and also identified three structural motifs that affect Li2C2 dimer ring planarity. Springer Science+Business Media, LLC, 2007 crystal structure nationallicence butyllithium nationallicence 1,2-dipiperidinoethane nationallicence PM3 semi-empirical calculations nationallicence BuLi·DPE-6 dimer complex nationallicence Nichols Michael Department of Chemistry, John Carroll University, 20700 North Park Blvd., 44118, University Heights, OH, USA aut Sobinsky Rachel Department of Chemistry, John Carroll University, 20700 North Park Blvd., 44118, University Heights, OH, USA aut Hunter Allen Department of Chemistry, Youngstown State University Youngs-town, 44555, Youngstown, OH, USA aut Zeller Matthias Department of Chemistry, Youngstown State University Youngs-town, 44555, Youngstown, OH, USA aut Journal of Chemical Crystallography Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 37/6(2007-06-01), 433-438 1074-1542 37:6<433 2007 37 10870 https://doi.org/10.1007/s10870-007-9188-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10870-007-9188-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Nichols Michael Department of Chemistry, John Carroll University, 20700 North Park Blvd., 44118, University Heights, OH, USA aut NATIONALLICENCE 700 1- Sobinsky Rachel Department of Chemistry, John Carroll University, 20700 North Park Blvd., 44118, University Heights, OH, USA aut NATIONALLICENCE 700 1- Hunter Allen Department of Chemistry, Youngstown State University Youngs-town, 44555, Youngstown, OH, USA aut NATIONALLICENCE 700 1- Zeller Matthias Department of Chemistry, Youngstown State University Youngs-town, 44555, Youngstown, OH, USA aut NATIONALLICENCE 773 0- Journal of Chemical Crystallography Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 37/6(2007-06-01), 433-438 1074-1542 37:6<433 2007 37 10870 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer